methyl 2-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate

• ChemBase编号: 642517
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(C(=O)N2CCN(c3ncccc3C)CC2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C18H26N4O3/c1-14-6-5-8-19-16(14)20-10-12-21(13-11-20)17(23)15-7-3-4-9-22(15)18(24)25-2/h5-6,8,15H,3-4,7,9-13H2,1-2H3
• InChIKey: WXMNDVFNCFHGTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate
• IUPAC传统名: methyl 2-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate
• 别名: methyl 2-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.962015
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6863659
• LogD (pH = 7.4): 1.7304486
• Log P: 1.8455164
• 摩尔折射率: 95.2168 cm^3
• 极化性: 36.119865 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.28
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3